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	hartrees
Energy at 0K	-153.161706
Energy at 298.15K	-153.163987
HF Energy	-153.161706
Nuclear repulsion energy	62.985831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3025	8.47
2	A'	3047	2920	6.87
3	A'	1948	1867	168.76
4	A'	1427	1367	23.56
5	A'	1329	1274	15.87
6	A'	1046	1003	15.56
7	A'	890	853	2.82
8	A'	466	446	5.84
9	A"	3162	3030	0.53
10	A"	1424	1364	12.91
11	A"	937	898	0.00
12	A"	117	112	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	-0.966	-0.659	0.000
C2	0.000	0.489	0.000
O3	1.183	0.473	0.000
H4	-0.442	-1.625	0.000
H5	-1.611	-0.568	0.882
H6	-1.611	-0.568	-0.882

	C1	C2	O3	H4	H5	H6
C1		1.5005	2.4286	1.0987	1.0967	1.0967
C2	1.5005		1.1826	2.1590	2.1190	2.1190
O3	2.4286	1.1826		2.6527	3.1088	3.1088
H4	1.0987	2.1590	2.6527		1.8064	1.8064
H5	1.0967	2.1190	3.1088	1.8064		1.7648
H6	1.0967	2.1190	3.1088	1.8064	1.7648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	129.308	C2	C1	H4	111.396
C2	C1	H5	108.346	C2	C1	H6	108.346
H4	C1	H5	110.734	H4	C1	H6	110.734
H5	C1	H6	107.141

All results from a given calculation for CH₃CO (Acetyl radical)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.390
2	C	0.043
3	O	-0.347
4	H	-0.096
5	H	0.005
6	H	0.005

	x	y	z	Total
	-2.209	-1.460	0.000	2.647
CHELPG
AIM
ESP

	x	y	z
x	5.233	0.359	0.000
y	0.359	4.573	0.000
z	0.000	0.000	3.562

<r²>	44.328
(<r²>)^1/2	6.658

All results from a given calculation for CH3CO (Acetyl radical)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CO (Acetyl radical)